methyl (2S,3S,5R,6R)-3,4,5-tris[(2-methylpropanoyl)oxy]-6-[(trichloroethanimidoyl)oxy]oxane-2-carboxylate

• ChemBase ID: 174401
• Molecular Formular: C21H30Cl3NO10
• Molecular Mass: 562.8226
• Monoisotopic Mass: 561.09352921
• SMILES: [C@@H]1(C([C@@H]([C@H](O[C@H]1C(=O)OC)OC(=N)C(Cl)(Cl)Cl)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C
• Canonical SMILES: COC(=O)[C@@H]1O[C@H](OC(=N)C(Cl)(Cl)Cl)[C@H](C([C@@H]1OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C
• InChI: InChI=1S/C21H30Cl3NO10/c1-8(2)15(26)31-11-12(32-16(27)9(3)4)14(33-17(28)10(5)6)19(34-13(11)18(29)30-7)35-20(25)21(22,23)24/h8-14,19,25H,1-7H3/t11-,12?,13-,14+,19+/m0/s1
• InChIKey: CCIDTXJAPRZHSL-SSRPLFPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S,5R,6R)-3,4,5-tris[(2-methylpropanoyl)oxy]-6-[(trichloroethanimidoyl)oxy]oxane-2-carboxylate
• IUPAC Traditional name: methyl (2S,3S,5R,6R)-3,4,5-tris[(2-methylpropanoyl)oxy]-6-[(trichloroethanimidoyl)oxy]oxane-2-carboxylate
• Synonyms: 3,4,5-Tris-isobutyryloxy-6-trichloroacetimidoyloxy-tetrahydropyran-2-carboxylic Acid Methyl Ester; Methyl 2,3,4-Tri-O-isobutyryl-1-O-trichloroacetimidoyl-α-D-glucopyranuronate

Database IDs

• CAS Number: 150607-96-8
• PubChem SID: 164230311
• PubChem CID: 71750629

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.7549553
• LogD (pH = 7.4): 4.760608
• Log P: 4.7606807
• Molar Refractivity: 133.0256 cm^3
• Polarizability: 49.87537 Å^3
• Polar Surface Area: 147.51 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl acetate; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 74-75°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere